(4aR,8aR)-4-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinoline-2-thione

C9H13NOS — CID 136791169

IUPAC(4aR,8aR)-4-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinoline-2-thione
SMILESOC1=CC(=S)N[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C9H13NOS/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h5-7,11H,1-4H2,(H,10,12)/t6-,7-/m1/s1
InChIKeyVAPCKLBUNPZZAQ-RNFRBKRXSA-N
MW183.28 g/mol
LogP1.92
Rot. Bonds

About (4aR,8aR)-4-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinoline-2-thione

(4aR,8aR)-4-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinoline-2-thione (PubChem CID 136791169) has the molecular formula C9H13NOS and a molecular weight of 183.28 g/mol. Its IUPAC name is (4aR,8aR)-4-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinoline-2-thione.

Molecular Properties

Compound Name(4aR,8aR)-4-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinoline-2-thione
PubChem CID136791169
Molecular FormulaC9H13NOS
Molecular Weight183.28 g/mol
Exact Mass183.07
IUPAC Name(4aR,8aR)-4-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinoline-2-thione
SMILESOC1=CC(=S)N[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C9H13NOS/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h5-7,11H,1-4H2,(H,10,12)/t6-,7-/m1/s1
InChIKeyVAPCKLBUNPZZAQ-RNFRBKRXSA-N
XLogP1.92
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (4aR,8aR)-4-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinoline-2-thione with MolForge

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Related Compounds

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(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one
CID 102254658
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5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-4-carboxylic acid
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(3aS,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione
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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-4-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinoline-2-thione?
The IUPAC name of (4aR,8aR)-4-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinoline-2-thione (CID 136791169) is (4aR,8aR)-4-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinoline-2-thione.
What is the SMILES notation for (4aR,8aR)-4-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinoline-2-thione?
The canonical SMILES for (4aR,8aR)-4-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinoline-2-thione is OC1=CC(=S)N[C@@H]2CCCC[C@@H]12.
What is the InChIKey of (4aR,8aR)-4-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinoline-2-thione?
The InChIKey is VAPCKLBUNPZZAQ-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H13NOS/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h5-7,11H,1-4H2,(H,10,12)/t6-,7-/m1/s1.
What are the key properties of (4aR,8aR)-4-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinoline-2-thione?
(4aR,8aR)-4-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinoline-2-thione has a molecular weight of 183.28 g/mol, XLogP of 1.92, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-4-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinoline-2-thione is sourced from PubChem (CID 136791169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).